USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 208 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 11 CYS SG : rot -70:sc= 0.283 USER MOD Set 1.2: A 14 CYS SG : rot -66:sc= -0.126 USER MOD Set 1.3: A 30 HIS : no HD1:sc= -1.98 K(o=-2.2,f=0.25) USER MOD Set 1.4: A 34 CYS SG : rot 133:sc= -0.355 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 13 MET CE :methyl 176:sc= -2.54 (180deg=-2.64) USER MOD Single : A 15 GLN : amide:sc= -0.0184 K(o=-0.018,f=-1.4!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 16:sc= 0.189 USER MOD Single : A 24 GLN : amide:sc= -0.0151 K(o=-0.015,f=-0.7) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 33 GLN : amide:sc= -0.192 X(o=-0.19,f=-0.042) USER MOD ----------------------------------------------------------------- ATOM 102 N ARG A 9 -2.107 3.752 -4.289 1.00 0.00 N ATOM 103 CA ARG A 9 -2.652 4.410 -3.107 1.00 0.00 C ATOM 104 C ARG A 9 -3.712 3.538 -2.439 1.00 0.00 C ATOM 105 O ARG A 9 -4.400 3.975 -1.517 1.00 0.00 O ATOM 106 CB ARG A 9 -3.256 5.764 -3.485 1.00 0.00 C ATOM 107 CG ARG A 9 -2.327 6.939 -3.222 1.00 0.00 C ATOM 108 CD ARG A 9 -1.085 6.873 -4.097 1.00 0.00 C ATOM 109 NE ARG A 9 -0.476 8.187 -4.281 1.00 0.00 N ATOM 110 CZ ARG A 9 0.557 8.412 -5.086 1.00 0.00 C ATOM 111 NH1 ARG A 9 1.092 7.416 -5.777 1.00 0.00 N ATOM 112 NH2 ARG A 9 1.056 9.637 -5.200 1.00 0.00 N ATOM 0 HA ARG A 9 -1.837 4.567 -2.401 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -3.522 5.751 -4.542 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -4.180 5.909 -2.925 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -2.857 7.873 -3.410 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -2.034 6.945 -2.172 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -0.359 6.197 -3.646 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -1.348 6.456 -5.069 1.00 0.00 H new ATOM 0 HE ARG A 9 -0.865 8.975 -3.763 1.00 0.00 H new ATOM 0 HH11 ARG A 9 0.711 6.474 -5.692 1.00 0.00 H new ATOM 0 HH12 ARG A 9 1.885 7.592 -6.394 1.00 0.00 H new ATOM 0 HH21 ARG A 9 0.646 10.406 -4.670 1.00 0.00 H new ATOM 0 HH22 ARG A 9 1.849 9.809 -5.818 1.00 0.00 H new ATOM 126 N SER A 10 -3.838 2.302 -2.914 1.00 0.00 N ATOM 127 CA SER A 10 -4.816 1.370 -2.366 1.00 0.00 C ATOM 128 C SER A 10 -4.353 -0.072 -2.546 1.00 0.00 C ATOM 129 O SER A 10 -3.356 -0.337 -3.219 1.00 0.00 O ATOM 130 CB SER A 10 -6.175 1.569 -3.040 1.00 0.00 C ATOM 131 OG SER A 10 -6.021 1.991 -4.384 1.00 0.00 O ATOM 0 H SER A 10 -3.275 1.924 -3.676 1.00 0.00 H new ATOM 0 HA SER A 10 -4.914 1.571 -1.299 1.00 0.00 H new ATOM 0 HB2 SER A 10 -6.739 0.637 -3.011 1.00 0.00 H new ATOM 0 HB3 SER A 10 -6.754 2.309 -2.487 1.00 0.00 H new ATOM 0 HG SER A 10 -6.904 2.109 -4.793 1.00 0.00 H new ATOM 137 N CYS A 11 -5.083 -1.003 -1.940 1.00 0.00 N ATOM 138 CA CYS A 11 -4.749 -2.418 -2.032 1.00 0.00 C ATOM 139 C CYS A 11 -5.740 -3.154 -2.931 1.00 0.00 C ATOM 140 O CYS A 11 -6.791 -3.615 -2.490 1.00 0.00 O ATOM 141 CB CYS A 11 -4.739 -3.053 -0.640 1.00 0.00 C ATOM 142 SG CYS A 11 -3.756 -4.583 -0.527 1.00 0.00 S ATOM 0 H CYS A 11 -5.911 -0.801 -1.379 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.755 -2.503 -2.470 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -4.348 -2.329 0.075 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -5.765 -3.271 -0.344 1.00 0.00 H new ATOM 0 HG CYS A 11 -4.356 -5.534 -1.180 1.00 0.00 H new ATOM 147 N PRO A 12 -5.395 -3.266 -4.223 1.00 0.00 N ATOM 148 CA PRO A 12 -6.239 -3.944 -5.211 1.00 0.00 C ATOM 149 C PRO A 12 -6.288 -5.453 -4.992 1.00 0.00 C ATOM 150 O PRO A 12 -7.063 -6.157 -5.639 1.00 0.00 O ATOM 151 CB PRO A 12 -5.556 -3.620 -6.542 1.00 0.00 C ATOM 152 CG PRO A 12 -4.133 -3.361 -6.186 1.00 0.00 C ATOM 153 CD PRO A 12 -4.155 -2.739 -4.818 1.00 0.00 C ATOM 0 HA PRO A 12 -7.276 -3.614 -5.157 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -5.644 -4.449 -7.244 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -6.009 -2.750 -7.018 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.556 -4.286 -6.185 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -3.665 -2.694 -6.910 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -3.278 -3.020 -4.235 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -4.166 -1.650 -4.872 1.00 0.00 H new ATOM 161 N MET A 13 -5.459 -5.941 -4.076 1.00 0.00 N ATOM 162 CA MET A 13 -5.411 -7.367 -3.772 1.00 0.00 C ATOM 163 C MET A 13 -6.609 -7.782 -2.924 1.00 0.00 C ATOM 164 O MET A 13 -7.180 -8.855 -3.123 1.00 0.00 O ATOM 165 CB MET A 13 -4.112 -7.710 -3.041 1.00 0.00 C ATOM 166 CG MET A 13 -3.541 -9.067 -3.421 1.00 0.00 C ATOM 167 SD MET A 13 -2.153 -9.554 -2.378 1.00 0.00 S ATOM 168 CE MET A 13 -1.195 -8.041 -2.361 1.00 0.00 C ATOM 0 H MET A 13 -4.812 -5.371 -3.531 1.00 0.00 H new ATOM 0 HA MET A 13 -5.446 -7.916 -4.713 1.00 0.00 H new ATOM 0 HB2 MET A 13 -3.370 -6.940 -3.254 1.00 0.00 H new ATOM 0 HB3 MET A 13 -4.293 -7.689 -1.966 1.00 0.00 H new ATOM 0 HG2 MET A 13 -4.326 -9.820 -3.349 1.00 0.00 H new ATOM 0 HG3 MET A 13 -3.217 -9.042 -4.462 1.00 0.00 H new ATOM 0 HE1 MET A 13 -0.338 -8.160 -1.698 1.00 0.00 H new ATOM 0 HE2 MET A 13 -0.845 -7.821 -3.370 1.00 0.00 H new ATOM 0 HE3 MET A 13 -1.818 -7.220 -2.005 1.00 0.00 H new ATOM 178 N CYS A 14 -6.985 -6.927 -1.979 1.00 0.00 N ATOM 179 CA CYS A 14 -8.115 -7.205 -1.102 1.00 0.00 C ATOM 180 C CYS A 14 -9.167 -6.105 -1.203 1.00 0.00 C ATOM 181 O CYS A 14 -10.112 -6.062 -0.416 1.00 0.00 O ATOM 182 CB CYS A 14 -7.641 -7.341 0.348 1.00 0.00 C ATOM 183 SG CYS A 14 -6.991 -5.797 1.064 1.00 0.00 S ATOM 0 H CYS A 14 -6.523 -6.035 -1.801 1.00 0.00 H new ATOM 0 HA CYS A 14 -8.566 -8.145 -1.420 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -8.472 -7.691 0.960 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -6.866 -8.106 0.396 1.00 0.00 H new ATOM 0 HG CYS A 14 -5.901 -5.456 0.443 1.00 0.00 H new ATOM 188 N GLN A 15 -8.995 -5.217 -2.178 1.00 0.00 N ATOM 189 CA GLN A 15 -9.929 -4.116 -2.382 1.00 0.00 C ATOM 190 C GLN A 15 -10.020 -3.241 -1.135 1.00 0.00 C ATOM 191 O GLN A 15 -11.110 -2.967 -0.635 1.00 0.00 O ATOM 192 CB GLN A 15 -11.314 -4.656 -2.742 1.00 0.00 C ATOM 193 CG GLN A 15 -11.461 -5.024 -4.209 1.00 0.00 C ATOM 194 CD GLN A 15 -12.730 -5.804 -4.492 1.00 0.00 C ATOM 195 OE1 GLN A 15 -13.323 -6.393 -3.588 1.00 0.00 O ATOM 196 NE2 GLN A 15 -13.153 -5.811 -5.750 1.00 0.00 N ATOM 0 H GLN A 15 -8.218 -5.239 -2.838 1.00 0.00 H new ATOM 0 HA GLN A 15 -9.559 -3.506 -3.206 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -11.521 -5.536 -2.133 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -12.064 -3.908 -2.487 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -11.457 -4.114 -4.810 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -10.599 -5.615 -4.519 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -12.629 -5.309 -6.467 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -14.002 -6.319 -6.000 1.00 0.00 H new ATOM 205 N LYS A 16 -8.866 -2.806 -0.639 1.00 0.00 N ATOM 206 CA LYS A 16 -8.814 -1.960 0.548 1.00 0.00 C ATOM 207 C LYS A 16 -8.304 -0.566 0.200 1.00 0.00 C ATOM 208 O LYS A 16 -7.504 -0.400 -0.720 1.00 0.00 O ATOM 209 CB LYS A 16 -7.914 -2.594 1.611 1.00 0.00 C ATOM 210 CG LYS A 16 -7.694 -1.711 2.827 1.00 0.00 C ATOM 211 CD LYS A 16 -7.070 -2.487 3.974 1.00 0.00 C ATOM 212 CE LYS A 16 -6.917 -1.621 5.215 1.00 0.00 C ATOM 213 NZ LYS A 16 -8.173 -1.568 6.013 1.00 0.00 N ATOM 0 H LYS A 16 -7.954 -3.025 -1.041 1.00 0.00 H new ATOM 0 HA LYS A 16 -9.825 -1.869 0.944 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -8.355 -3.538 1.933 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -6.948 -2.829 1.164 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -7.048 -0.875 2.559 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -8.646 -1.288 3.148 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -7.689 -3.353 4.208 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -6.094 -2.865 3.670 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -6.110 -2.013 5.834 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -6.631 -0.611 4.920 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -8.027 -0.968 6.850 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -8.938 -1.170 5.431 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -8.432 -2.528 6.316 1.00 0.00 H new ATOM 227 N GLU A 17 -8.771 0.432 0.944 1.00 0.00 N ATOM 228 CA GLU A 17 -8.360 1.813 0.713 1.00 0.00 C ATOM 229 C GLU A 17 -7.440 2.299 1.829 1.00 0.00 C ATOM 230 O GLU A 17 -7.772 2.201 3.010 1.00 0.00 O ATOM 231 CB GLU A 17 -9.586 2.723 0.614 1.00 0.00 C ATOM 232 CG GLU A 17 -10.362 2.560 -0.682 1.00 0.00 C ATOM 233 CD GLU A 17 -11.527 3.524 -0.789 1.00 0.00 C ATOM 234 OE1 GLU A 17 -12.493 3.375 -0.010 1.00 0.00 O ATOM 235 OE2 GLU A 17 -11.475 4.427 -1.649 1.00 0.00 O ATOM 0 H GLU A 17 -9.433 0.311 1.711 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.812 1.851 -0.229 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -10.250 2.517 1.454 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -9.266 3.761 0.708 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -9.689 2.714 -1.526 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -10.733 1.538 -0.753 1.00 0.00 H new ATOM 242 N PHE A 18 -6.281 2.825 1.444 1.00 0.00 N ATOM 243 CA PHE A 18 -5.311 3.325 2.411 1.00 0.00 C ATOM 244 C PHE A 18 -5.669 4.740 2.857 1.00 0.00 C ATOM 245 O PHE A 18 -6.138 5.554 2.061 1.00 0.00 O ATOM 246 CB PHE A 18 -3.904 3.309 1.809 1.00 0.00 C ATOM 247 CG PHE A 18 -3.416 1.931 1.466 1.00 0.00 C ATOM 248 CD1 PHE A 18 -3.591 0.879 2.350 1.00 0.00 C ATOM 249 CD2 PHE A 18 -2.783 1.687 0.257 1.00 0.00 C ATOM 250 CE1 PHE A 18 -3.141 -0.390 2.038 1.00 0.00 C ATOM 251 CE2 PHE A 18 -2.332 0.420 -0.062 1.00 0.00 C ATOM 252 CZ PHE A 18 -2.512 -0.620 0.829 1.00 0.00 C ATOM 0 H PHE A 18 -5.991 2.916 0.470 1.00 0.00 H new ATOM 0 HA PHE A 18 -5.333 2.671 3.283 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -3.895 3.924 0.909 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -3.210 3.767 2.514 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -4.085 1.053 3.295 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -2.641 2.496 -0.444 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -3.281 -1.201 2.738 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -1.839 0.243 -1.007 1.00 0.00 H new ATOM 0 HZ PHE A 18 -2.162 -1.611 0.581 1.00 0.00 H new ATOM 262 N ALA A 19 -5.442 5.027 4.135 1.00 0.00 N ATOM 263 CA ALA A 19 -5.740 6.344 4.687 1.00 0.00 C ATOM 264 C ALA A 19 -4.752 7.387 4.176 1.00 0.00 C ATOM 265 O ALA A 19 -3.664 7.067 3.700 1.00 0.00 O ATOM 266 CB ALA A 19 -5.719 6.295 6.207 1.00 0.00 C ATOM 0 H ALA A 19 -5.053 4.366 4.807 1.00 0.00 H new ATOM 0 HA ALA A 19 -6.738 6.633 4.358 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -5.943 7.284 6.606 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -6.467 5.584 6.558 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -4.732 5.981 6.547 1.00 0.00 H new ATOM 272 N PRO A 20 -5.140 8.668 4.275 1.00 0.00 N ATOM 273 CA PRO A 20 -4.304 9.785 3.828 1.00 0.00 C ATOM 274 C PRO A 20 -3.081 9.985 4.717 1.00 0.00 C ATOM 275 O PRO A 20 -2.170 10.740 4.374 1.00 0.00 O ATOM 276 CB PRO A 20 -5.240 10.992 3.929 1.00 0.00 C ATOM 277 CG PRO A 20 -6.242 10.609 4.964 1.00 0.00 C ATOM 278 CD PRO A 20 -6.426 9.123 4.832 1.00 0.00 C ATOM 0 HA PRO A 20 -3.905 9.620 2.827 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -4.696 11.891 4.218 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -5.719 11.203 2.973 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -5.892 10.872 5.962 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -7.184 11.134 4.808 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -6.634 8.657 5.795 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -7.259 8.878 4.173 1.00 0.00 H new ATOM 286 N ARG A 21 -3.066 9.304 5.858 1.00 0.00 N ATOM 287 CA ARG A 21 -1.955 9.408 6.795 1.00 0.00 C ATOM 288 C ARG A 21 -0.853 8.412 6.445 1.00 0.00 C ATOM 289 O ARG A 21 0.320 8.636 6.745 1.00 0.00 O ATOM 290 CB ARG A 21 -2.441 9.166 8.225 1.00 0.00 C ATOM 291 CG ARG A 21 -3.143 7.831 8.412 1.00 0.00 C ATOM 292 CD ARG A 21 -3.119 7.388 9.865 1.00 0.00 C ATOM 293 NE ARG A 21 -3.725 8.380 10.750 1.00 0.00 N ATOM 294 CZ ARG A 21 -5.030 8.623 10.798 1.00 0.00 C ATOM 295 NH1 ARG A 21 -5.862 7.950 10.016 1.00 0.00 N ATOM 296 NH2 ARG A 21 -5.504 9.542 11.630 1.00 0.00 N ATOM 0 H ARG A 21 -3.811 8.674 6.156 1.00 0.00 H new ATOM 0 HA ARG A 21 -1.546 10.416 6.724 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -1.589 9.217 8.903 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -3.122 9.968 8.509 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -4.176 7.911 8.072 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -2.661 7.075 7.792 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -3.650 6.441 9.964 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -2.089 7.209 10.172 1.00 0.00 H new ATOM 0 HE ARG A 21 -3.112 8.915 11.365 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -5.501 7.243 9.375 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -6.864 8.139 10.055 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -4.866 10.062 12.233 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -6.506 9.728 11.667 1.00 0.00 H new ATOM 310 N LEU A 22 -1.239 7.310 5.809 1.00 0.00 N ATOM 311 CA LEU A 22 -0.285 6.279 5.419 1.00 0.00 C ATOM 312 C LEU A 22 0.672 6.798 4.351 1.00 0.00 C ATOM 313 O LEU A 22 0.330 7.691 3.576 1.00 0.00 O ATOM 314 CB LEU A 22 -1.024 5.043 4.900 1.00 0.00 C ATOM 315 CG LEU A 22 -1.788 4.230 5.946 1.00 0.00 C ATOM 316 CD1 LEU A 22 -2.653 3.175 5.273 1.00 0.00 C ATOM 317 CD2 LEU A 22 -0.822 3.584 6.928 1.00 0.00 C ATOM 0 H LEU A 22 -2.206 7.109 5.553 1.00 0.00 H new ATOM 0 HA LEU A 22 0.296 6.005 6.299 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -1.728 5.361 4.131 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -0.300 4.387 4.417 1.00 0.00 H new ATOM 0 HG LEU A 22 -2.440 4.906 6.500 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -3.189 2.606 6.032 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -3.369 3.660 4.610 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -2.021 2.502 4.694 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -1.383 3.009 7.665 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -0.145 2.921 6.389 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -0.245 4.358 7.434 1.00 0.00 H new ATOM 329 N THR A 23 1.874 6.232 4.315 1.00 0.00 N ATOM 330 CA THR A 23 2.881 6.635 3.342 1.00 0.00 C ATOM 331 C THR A 23 3.289 5.466 2.454 1.00 0.00 C ATOM 332 O THR A 23 2.824 4.342 2.642 1.00 0.00 O ATOM 333 CB THR A 23 4.136 7.202 4.034 1.00 0.00 C ATOM 334 OG1 THR A 23 4.473 6.398 5.170 1.00 0.00 O ATOM 335 CG2 THR A 23 3.909 8.640 4.474 1.00 0.00 C ATOM 0 H THR A 23 2.174 5.492 4.950 1.00 0.00 H new ATOM 0 HA THR A 23 2.430 7.414 2.727 1.00 0.00 H new ATOM 0 HB THR A 23 4.958 7.184 3.319 1.00 0.00 H new ATOM 0 HG1 THR A 23 4.007 5.538 5.112 1.00 0.00 H new ATOM 0 HG21 THR A 23 4.809 9.018 4.960 1.00 0.00 H new ATOM 0 HG22 THR A 23 3.681 9.255 3.604 1.00 0.00 H new ATOM 0 HG23 THR A 23 3.075 8.679 5.175 1.00 0.00 H new ATOM 343 N GLN A 24 4.159 5.738 1.487 1.00 0.00 N ATOM 344 CA GLN A 24 4.629 4.707 0.569 1.00 0.00 C ATOM 345 C GLN A 24 5.152 3.495 1.334 1.00 0.00 C ATOM 346 O GLN A 24 4.959 2.353 0.915 1.00 0.00 O ATOM 347 CB GLN A 24 5.726 5.264 -0.339 1.00 0.00 C ATOM 348 CG GLN A 24 6.133 4.314 -1.454 1.00 0.00 C ATOM 349 CD GLN A 24 5.122 4.270 -2.582 1.00 0.00 C ATOM 350 OE1 GLN A 24 4.566 5.298 -2.974 1.00 0.00 O ATOM 351 NE2 GLN A 24 4.878 3.078 -3.113 1.00 0.00 N ATOM 0 H GLN A 24 4.553 6.664 1.319 1.00 0.00 H new ATOM 0 HA GLN A 24 3.786 4.391 -0.045 1.00 0.00 H new ATOM 0 HB2 GLN A 24 5.382 6.200 -0.778 1.00 0.00 H new ATOM 0 HB3 GLN A 24 6.602 5.498 0.265 1.00 0.00 H new ATOM 0 HG2 GLN A 24 7.101 4.619 -1.851 1.00 0.00 H new ATOM 0 HG3 GLN A 24 6.258 3.312 -1.044 1.00 0.00 H new ATOM 0 HE21 GLN A 24 5.361 2.253 -2.758 1.00 0.00 H new ATOM 0 HE22 GLN A 24 4.208 2.987 -3.876 1.00 0.00 H new ATOM 360 N LEU A 25 5.814 3.751 2.457 1.00 0.00 N ATOM 361 CA LEU A 25 6.365 2.681 3.280 1.00 0.00 C ATOM 362 C LEU A 25 5.253 1.852 3.913 1.00 0.00 C ATOM 363 O LEU A 25 5.392 0.642 4.092 1.00 0.00 O ATOM 364 CB LEU A 25 7.266 3.264 4.372 1.00 0.00 C ATOM 365 CG LEU A 25 6.550 3.899 5.565 1.00 0.00 C ATOM 366 CD1 LEU A 25 6.325 2.871 6.662 1.00 0.00 C ATOM 367 CD2 LEU A 25 7.346 5.083 6.095 1.00 0.00 C ATOM 0 H LEU A 25 5.982 4.690 2.818 1.00 0.00 H new ATOM 0 HA LEU A 25 6.957 2.030 2.637 1.00 0.00 H new ATOM 0 HB2 LEU A 25 7.914 2.470 4.743 1.00 0.00 H new ATOM 0 HB3 LEU A 25 7.912 4.016 3.919 1.00 0.00 H new ATOM 0 HG LEU A 25 5.578 4.261 5.231 1.00 0.00 H new ATOM 0 HD11 LEU A 25 5.814 3.341 7.502 1.00 0.00 H new ATOM 0 HD12 LEU A 25 5.713 2.055 6.276 1.00 0.00 H new ATOM 0 HD13 LEU A 25 7.286 2.478 6.995 1.00 0.00 H new ATOM 0 HD21 LEU A 25 6.822 5.523 6.944 1.00 0.00 H new ATOM 0 HD22 LEU A 25 8.332 4.745 6.413 1.00 0.00 H new ATOM 0 HD23 LEU A 25 7.454 5.830 5.309 1.00 0.00 H new ATOM 379 N ASP A 26 4.148 2.511 4.248 1.00 0.00 N ATOM 380 CA ASP A 26 3.009 1.833 4.857 1.00 0.00 C ATOM 381 C ASP A 26 2.299 0.944 3.841 1.00 0.00 C ATOM 382 O ASP A 26 1.931 -0.191 4.144 1.00 0.00 O ATOM 383 CB ASP A 26 2.028 2.857 5.430 1.00 0.00 C ATOM 384 CG ASP A 26 2.568 3.545 6.670 1.00 0.00 C ATOM 385 OD1 ASP A 26 3.484 4.381 6.531 1.00 0.00 O ATOM 386 OD2 ASP A 26 2.074 3.245 7.777 1.00 0.00 O ATOM 0 H ASP A 26 4.017 3.513 4.108 1.00 0.00 H new ATOM 0 HA ASP A 26 3.381 1.204 5.666 1.00 0.00 H new ATOM 0 HB2 ASP A 26 1.804 3.606 4.671 1.00 0.00 H new ATOM 0 HB3 ASP A 26 1.089 2.360 5.674 1.00 0.00 H new ATOM 391 N VAL A 27 2.108 1.467 2.634 1.00 0.00 N ATOM 392 CA VAL A 27 1.443 0.721 1.574 1.00 0.00 C ATOM 393 C VAL A 27 2.132 -0.616 1.327 1.00 0.00 C ATOM 394 O VAL A 27 1.494 -1.669 1.350 1.00 0.00 O ATOM 395 CB VAL A 27 1.412 1.521 0.258 1.00 0.00 C ATOM 396 CG1 VAL A 27 0.755 0.707 -0.847 1.00 0.00 C ATOM 397 CG2 VAL A 27 0.690 2.845 0.457 1.00 0.00 C ATOM 0 H VAL A 27 2.405 2.405 2.366 1.00 0.00 H new ATOM 0 HA VAL A 27 0.420 0.543 1.906 1.00 0.00 H new ATOM 0 HB VAL A 27 2.438 1.734 -0.042 1.00 0.00 H new ATOM 0 HG11 VAL A 27 0.742 1.289 -1.769 1.00 0.00 H new ATOM 0 HG12 VAL A 27 1.318 -0.212 -1.006 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -0.267 0.461 -0.559 1.00 0.00 H new ATOM 0 HG21 VAL A 27 0.677 3.397 -0.483 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -0.334 2.656 0.781 1.00 0.00 H new ATOM 0 HG23 VAL A 27 1.208 3.432 1.216 1.00 0.00 H new ATOM 407 N ASP A 28 3.438 -0.568 1.091 1.00 0.00 N ATOM 408 CA ASP A 28 4.216 -1.775 0.841 1.00 0.00 C ATOM 409 C ASP A 28 4.098 -2.749 2.010 1.00 0.00 C ATOM 410 O ASP A 28 4.070 -3.964 1.817 1.00 0.00 O ATOM 411 CB ASP A 28 5.684 -1.422 0.601 1.00 0.00 C ATOM 412 CG ASP A 28 6.332 -2.314 -0.440 1.00 0.00 C ATOM 413 OD1 ASP A 28 6.566 -3.503 -0.140 1.00 0.00 O ATOM 414 OD2 ASP A 28 6.605 -1.823 -1.556 1.00 0.00 O ATOM 0 H ASP A 28 3.981 0.295 1.068 1.00 0.00 H new ATOM 0 HA ASP A 28 3.817 -2.256 -0.052 1.00 0.00 H new ATOM 0 HB2 ASP A 28 5.757 -0.383 0.281 1.00 0.00 H new ATOM 0 HB3 ASP A 28 6.233 -1.506 1.539 1.00 0.00 H new ATOM 419 N SER A 29 4.031 -2.206 3.221 1.00 0.00 N ATOM 420 CA SER A 29 3.922 -3.026 4.421 1.00 0.00 C ATOM 421 C SER A 29 2.727 -3.971 4.327 1.00 0.00 C ATOM 422 O SER A 29 2.860 -5.180 4.518 1.00 0.00 O ATOM 423 CB SER A 29 3.788 -2.139 5.660 1.00 0.00 C ATOM 424 OG SER A 29 4.340 -2.772 6.802 1.00 0.00 O ATOM 0 H SER A 29 4.050 -1.201 3.397 1.00 0.00 H new ATOM 0 HA SER A 29 4.830 -3.623 4.506 1.00 0.00 H new ATOM 0 HB2 SER A 29 4.293 -1.189 5.487 1.00 0.00 H new ATOM 0 HB3 SER A 29 2.737 -1.913 5.838 1.00 0.00 H new ATOM 0 HG SER A 29 4.244 -2.184 7.580 1.00 0.00 H new ATOM 430 N HIS A 30 1.559 -3.410 4.031 1.00 0.00 N ATOM 431 CA HIS A 30 0.339 -4.201 3.910 1.00 0.00 C ATOM 432 C HIS A 30 0.371 -5.059 2.650 1.00 0.00 C ATOM 433 O HIS A 30 -0.149 -6.175 2.633 1.00 0.00 O ATOM 434 CB HIS A 30 -0.886 -3.287 3.888 1.00 0.00 C ATOM 435 CG HIS A 30 -2.184 -4.027 3.781 1.00 0.00 C ATOM 436 ND1 HIS A 30 -3.133 -4.030 4.781 1.00 0.00 N ATOM 437 CD2 HIS A 30 -2.687 -4.790 2.784 1.00 0.00 C ATOM 438 CE1 HIS A 30 -4.165 -4.765 4.404 1.00 0.00 C ATOM 439 NE2 HIS A 30 -3.919 -5.238 3.195 1.00 0.00 N ATOM 0 H HIS A 30 1.431 -2.411 3.870 1.00 0.00 H new ATOM 0 HA HIS A 30 0.275 -4.860 4.776 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -0.895 -2.684 4.796 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -0.800 -2.598 3.048 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -2.209 -5.007 1.840 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -5.057 -4.948 4.985 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -4.542 -5.838 2.655 1.00 0.00 H new ATOM 447 N LEU A 31 0.984 -4.531 1.595 1.00 0.00 N ATOM 448 CA LEU A 31 1.083 -5.249 0.330 1.00 0.00 C ATOM 449 C LEU A 31 1.858 -6.551 0.501 1.00 0.00 C ATOM 450 O LEU A 31 1.684 -7.494 -0.271 1.00 0.00 O ATOM 451 CB LEU A 31 1.763 -4.373 -0.724 1.00 0.00 C ATOM 452 CG LEU A 31 0.906 -3.257 -1.325 1.00 0.00 C ATOM 453 CD1 LEU A 31 1.729 -2.406 -2.279 1.00 0.00 C ATOM 454 CD2 LEU A 31 -0.306 -3.841 -2.037 1.00 0.00 C ATOM 0 H LEU A 31 1.419 -3.609 1.592 1.00 0.00 H new ATOM 0 HA LEU A 31 0.073 -5.490 -0.002 1.00 0.00 H new ATOM 0 HB2 LEU A 31 2.649 -3.922 -0.276 1.00 0.00 H new ATOM 0 HB3 LEU A 31 2.107 -5.016 -1.534 1.00 0.00 H new ATOM 0 HG LEU A 31 0.554 -2.619 -0.515 1.00 0.00 H new ATOM 0 HD11 LEU A 31 1.102 -1.618 -2.696 1.00 0.00 H new ATOM 0 HD12 LEU A 31 2.564 -1.959 -1.740 1.00 0.00 H new ATOM 0 HD13 LEU A 31 2.112 -3.031 -3.086 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -0.904 -3.033 -2.458 1.00 0.00 H new ATOM 0 HD22 LEU A 31 0.026 -4.502 -2.837 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -0.909 -4.406 -1.326 1.00 0.00 H new ATOM 466 N ALA A 32 2.711 -6.597 1.519 1.00 0.00 N ATOM 467 CA ALA A 32 3.509 -7.785 1.794 1.00 0.00 C ATOM 468 C ALA A 32 2.701 -8.822 2.566 1.00 0.00 C ATOM 469 O ALA A 32 2.750 -10.013 2.261 1.00 0.00 O ATOM 470 CB ALA A 32 4.766 -7.409 2.566 1.00 0.00 C ATOM 0 H ALA A 32 2.867 -5.825 2.167 1.00 0.00 H new ATOM 0 HA ALA A 32 3.800 -8.226 0.841 1.00 0.00 H new ATOM 0 HB1 ALA A 32 5.353 -8.306 2.765 1.00 0.00 H new ATOM 0 HB2 ALA A 32 5.360 -6.710 1.977 1.00 0.00 H new ATOM 0 HB3 ALA A 32 4.487 -6.941 3.510 1.00 0.00 H new ATOM 476 N GLN A 33 1.960 -8.360 3.569 1.00 0.00 N ATOM 477 CA GLN A 33 1.143 -9.250 4.386 1.00 0.00 C ATOM 478 C GLN A 33 -0.101 -9.699 3.625 1.00 0.00 C ATOM 479 O GLN A 33 -0.600 -10.794 3.881 1.00 0.00 O ATOM 480 CB GLN A 33 0.735 -8.553 5.685 1.00 0.00 C ATOM 481 CG GLN A 33 1.915 -8.153 6.556 1.00 0.00 C ATOM 482 CD GLN A 33 1.571 -8.136 8.033 1.00 0.00 C ATOM 483 OE1 GLN A 33 1.771 -7.132 8.717 1.00 0.00 O ATOM 484 NE2 GLN A 33 1.049 -9.250 8.532 1.00 0.00 N ATOM 0 H GLN A 33 1.909 -7.377 3.835 1.00 0.00 H new ATOM 0 HA GLN A 33 1.739 -10.131 4.625 1.00 0.00 H new ATOM 0 HB2 GLN A 33 0.154 -7.663 5.443 1.00 0.00 H new ATOM 0 HB3 GLN A 33 0.082 -9.215 6.254 1.00 0.00 H new ATOM 0 HG2 GLN A 33 2.738 -8.847 6.387 1.00 0.00 H new ATOM 0 HG3 GLN A 33 2.264 -7.165 6.257 1.00 0.00 H new ATOM 0 HE21 GLN A 33 0.900 -10.059 7.928 1.00 0.00 H new ATOM 0 HE22 GLN A 33 0.796 -9.297 9.519 1.00 0.00 H new ATOM 493 N CYS A 34 -0.568 -8.856 2.717 1.00 0.00 N ATOM 494 CA CYS A 34 -1.746 -9.179 1.932 1.00 0.00 C ATOM 495 C CYS A 34 -1.415 -10.372 1.033 1.00 0.00 C ATOM 496 O CYS A 34 -2.131 -11.371 0.984 1.00 0.00 O ATOM 497 CB CYS A 34 -2.235 -7.974 1.123 1.00 0.00 C ATOM 498 SG CYS A 34 -4.025 -8.136 0.779 1.00 0.00 S ATOM 0 H CYS A 34 -0.151 -7.949 2.507 1.00 0.00 H new ATOM 0 HA CYS A 34 -2.567 -9.445 2.598 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -2.044 -7.054 1.675 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -1.681 -7.905 0.187 1.00 0.00 H new ATOM 0 HG CYS A 34 -4.623 -7.014 1.052 1.00 0.00 H new ATOM 503 N LEU A 35 -0.302 -10.243 0.319 1.00 0.00 N ATOM 504 CA LEU A 35 0.151 -11.294 -0.587 1.00 0.00 C ATOM 505 C LEU A 35 0.702 -12.484 0.194 1.00 0.00 C ATOM 506 O LEU A 35 0.657 -13.621 -0.275 1.00 0.00 O ATOM 507 CB LEU A 35 1.223 -10.751 -1.534 1.00 0.00 C ATOM 508 CG LEU A 35 2.658 -10.775 -1.008 1.00 0.00 C ATOM 509 CD1 LEU A 35 3.335 -12.090 -1.361 1.00 0.00 C ATOM 510 CD2 LEU A 35 3.448 -9.600 -1.564 1.00 0.00 C ATOM 0 H LEU A 35 0.303 -9.422 0.349 1.00 0.00 H new ATOM 0 HA LEU A 35 -0.705 -11.630 -1.172 1.00 0.00 H new ATOM 0 HB2 LEU A 35 1.187 -11.326 -2.459 1.00 0.00 H new ATOM 0 HB3 LEU A 35 0.968 -9.722 -1.788 1.00 0.00 H new ATOM 0 HG LEU A 35 2.628 -10.687 0.078 1.00 0.00 H new ATOM 0 HD11 LEU A 35 4.356 -12.088 -0.978 1.00 0.00 H new ATOM 0 HD12 LEU A 35 2.781 -12.916 -0.914 1.00 0.00 H new ATOM 0 HD13 LEU A 35 3.354 -12.210 -2.444 1.00 0.00 H new ATOM 0 HD21 LEU A 35 4.467 -9.632 -1.179 1.00 0.00 H new ATOM 0 HD22 LEU A 35 3.469 -9.658 -2.652 1.00 0.00 H new ATOM 0 HD23 LEU A 35 2.975 -8.667 -1.259 1.00 0.00 H new